Molecule Details

YOI-UNK-4c10088f-2 View Submission
N#CC1=NC=CC1CNC(=O)CCl
Molecular Properties
SMILES:
N#CC1=NC=CC1CNC(=O)CCl
MW: 197.04
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 65.25
cLogP: 0.45
Covalent Warhead: ✔️
Covalent Fragment: ✗

N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.317

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.317

View
N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.312

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.310

View
N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.305

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.293

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N#Cc1nc(CNC(=O)CCl)c(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-18
0.286

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.279

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.270

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.262

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.262

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.254

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CC(C)(O)CNC(=O)CCl

MAT-POS-162a9720-9
0.250

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.246

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O=C(CCl)NC[C@@H]1COc2ccccc2O1

MAR-TRE-6a44bbf2-91
0.243

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.242

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.242

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.238

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.236

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.235

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.233

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.231

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N#Cc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-7
0.231

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.230

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.228

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O=C(CCl)NC1=Nc2ccccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-1
0.228

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

MAT-POS-fa06b69f-2
0.227

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

TAT-ENA-80bfd3e5-7
0.227

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.227

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.226

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.225

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.224

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.222

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.221

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.221

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.220

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.219

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.219

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.219

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.219

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.218

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.217

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.216

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.215

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O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-6
0.215

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.213

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.213

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.212

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.211

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.211

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.210

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.210

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.210

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O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.210

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.210

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.209

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.209

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.209

View
O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.209

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.208

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.208

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O=C(CCl)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-1
0.207

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.206

View
O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.206

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.206

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CC(=O)Nc1c(C)ccnc1NC(=O)CCl

RAF-SAT-b3ff87a1-4
0.206

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.205

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O=C(CCl)NC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-2
0.205

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.205

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.203

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.203

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.203

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.203

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.203

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.203

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.200

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.200

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.200

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.200

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.200

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.200

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.200

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.200

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.200

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.200

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.200

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.200

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.200

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.200

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.200

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NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2

AVI-UNI-a66764d4-3
0.200

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.198

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N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.198

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.198

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.198

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CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.198

View
CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.198

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.197

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.197

View
O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.197

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Discussion:

Contributor: Yoishik Rakshit - Fri, 29 May 2020 04:32:47 +0000